#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232260.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2232260_Fobs loop_ _publ_author_name 'Kettner, Florian' 'H\"uter, Lucie' 'Sch\"afer, Johanna' 'R\"oder, Konstantin' 'Purgahn, Uta' 'Krautscheid, Harald' _publ_section_title ; Selective crystallization of indigo B by a modified sublimation method and its redetermined structure ; _journal_coeditor_code HB6323 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2867 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.781 _cell_angle_gamma 90.000 _cell_length_a 9.7994 _cell_length_b 5.9064 _cell_length_c 10.7547 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file hb6323Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ip1-714a in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 62.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 841.16 968.31 22.99 o 4 0 0 1129.44 1148.23 24.09 o 6 0 0 69.85 76.87 2.47 o 8 0 0 232.83 230.88 5.61 o 10 0 0 23.49 24.79 2.74 o 1 1 0 11.99 19.43 3.26 o 2 1 0 514.77 541.23 4.98 o 3 1 0 36.11 34.07 1.88 o 4 1 0 458.97 450.07 4.22 o 5 1 0 444.94 472.42 5.80 o 6 1 0 106.10 111.68 1.40 o 7 1 0 63.50 62.95 1.52 o 8 1 0 52.66 49.97 1.46 o 9 1 0 11.82 13.60 1.60 o 10 1 0 2.76 2.29 1.72 o 11 1 0 10.47 10.60 1.55 o 1 2 0 845.36 840.62 13.06 o 2 2 0 78.52 83.00 2.56 o 3 2 0 278.07 264.31 2.82 o 4 2 0 18.68 21.43 1.85 o 5 2 0 160.13 155.45 2.52 o 6 2 0 327.62 328.06 2.65 o 7 2 0 3.53 7.26 1.43 o 8 2 0 5.44 6.59 1.47 o 9 2 0 66.65 63.66 1.73 o 10 2 0 7.11 9.20 1.63 o 11 2 0 8.76 9.34 1.78 o 1 3 0 56.81 52.69 5.39 o 2 3 0 278.00 303.36 3.89 o 3 3 0 23.91 26.68 1.95 o 4 3 0 3.89 4.71 1.56 o 5 3 0 27.80 27.80 1.87 o 6 3 0 162.93 156.83 2.44 o 7 3 0 16.43 14.89 1.58 o 8 3 0 10.56 10.91 1.91 o 9 3 0 0.02 0.90 1.56 o 10 3 0 13.43 12.98 1.66 o 2 4 0 6.69 5.76 2.77 o 3 4 0 32.29 29.87 2.13 o 4 4 0 11.81 10.95 1.98 o 5 4 0 154.14 146.58 2.36 o 6 4 0 198.94 183.25 2.39 o 7 4 0 0.12 0.64 1.53 o 8 4 0 0.04 0.46 1.91 o 9 4 0 35.45 38.31 1.74 o 3 5 0 38.46 39.99 2.93 o 4 5 0 3.65 4.71 2.11 o 5 5 0 7.34 8.84 1.92 o 6 5 0 0.88 2.09 1.88 o 7 5 0 21.28 18.27 2.00 o 8 5 0 9.59 10.04 2.02 o 4 6 0 27.57 27.12 3.65 o 5 6 0 45.12 48.87 2.60 o 6 6 0 8.10 9.72 2.16 o -11 0 1 28.88 27.50 2.84 o -9 0 1 73.37 78.43 2.92 o -7 0 1 27.52 32.13 5.70 o -5 0 1 294.33 276.38 6.99 o -3 0 1 185.57 213.15 5.71 o 3 0 1 2231.65 2336.14 46.09 o 5 0 1 2.23 6.24 1.86 o 7 0 1 118.54 119.96 3.39 o 9 0 1 376.29 363.39 14.31 o 11 0 1 0.45 0.00 5.40 o -11 1 1 24.02 22.46 1.99 o -10 1 1 165.47 154.17 2.10 o -9 1 1 48.88 47.03 1.68 o -8 1 1 68.53 70.49 1.75 o -7 1 1 6.49 9.49 1.76 o -6 1 1 47.84 47.72 1.71 o -5 1 1 0.14 0.32 1.90 o -4 1 1 599.14 617.61 4.67 o -3 1 1 853.01 852.13 7.14 o -2 1 1 2340.03 2524.64 23.51 o -1 1 1 230.05 271.11 5.30 o 0 1 1 329.64 381.01 6.27 o 1 1 1 0.41 5.65 4.02 o 2 1 1 17.30 14.20 2.35 o 3 1 1 519.07 511.99 3.84 o 4 1 1 3.06 2.91 1.90 o 5 1 1 4.75 3.26 1.46 o 6 1 1 22.52 17.60 1.33 o 7 1 1 6.13 7.24 1.40 o 8 1 1 250.21 250.56 5.59 o 9 1 1 30.94 32.13 1.69 o 10 1 1 25.08 24.69 1.67 o 11 1 1 27.93 27.31 1.89 o -11 2 1 15.73 18.32 1.65 o -10 2 1 40.63 41.79 1.56 o -9 2 1 0.07 1.03 1.35 o -8 2 1 36.32 32.31 1.60 o -7 2 1 57.67 57.59 1.60 o -6 2 1 24.38 20.91 1.60 o -5 2 1 382.97 381.54 2.94 o -4 2 1 27.49 43.10 1.68 o -3 2 1 145.46 145.86 2.45 o -2 2 1 369.86 357.33 3.84 o -1 2 1 1.47 1.43 2.71 o 0 2 1 133.02 140.88 4.63 o 1 2 1 411.02 419.89 4.62 o 2 2 1 1098.74 1097.67 15.75 o 3 2 1 542.95 583.83 5.33 o 4 2 1 224.04 230.54 2.38 o 5 2 1 0.81 2.15 1.30 o 6 2 1 150.25 152.34 1.70 o 7 2 1 42.42 47.02 1.49 o 8 2 1 203.34 186.34 3.77 o 9 2 1 17.32 17.63 1.45 o 10 2 1 1.15 2.48 1.57 o -10 3 1 8.33 7.29 1.96 o -9 3 1 3.86 4.81 1.67 o -8 3 1 12.49 13.72 1.60 o -7 3 1 37.40 33.30 1.96 o -6 3 1 34.08 30.98 1.64 o -5 3 1 107.33 111.65 2.32 o -4 3 1 1.56 1.09 2.04 o -3 3 1 130.68 113.39 2.25 o -2 3 1 37.19 41.23 2.40 o -1 3 1 77.16 83.14 4.65 o 0 3 1 182.39 166.54 6.16 o 1 3 1 651.77 679.02 17.62 o 2 3 1 21.70 15.84 2.02 o 3 3 1 153.27 163.29 2.52 o 4 3 1 13.88 13.57 1.38 o 5 3 1 274.13 274.51 2.96 o 6 3 1 9.21 9.14 1.73 o 7 3 1 9.04 7.59 1.46 o 8 3 1 1.46 1.09 1.33 o 9 3 1 46.96 44.72 1.75 o 10 3 1 5.65 7.54 1.98 o -9 4 1 3.11 2.47 1.76 o -8 4 1 0.00 0.49 1.91 o -7 4 1 144.24 134.47 2.18 o -6 4 1 0.20 1.26 1.82 o -5 4 1 11.40 13.00 1.95 o -4 4 1 51.41 50.72 2.17 o -3 4 1 532.79 522.33 5.80 o -2 4 1 19.08 17.50 3.44 o -1 4 1 294.40 306.55 16.29 o 1 4 1 13.90 7.33 3.51 o 2 4 1 95.52 101.29 2.59 o 3 4 1 69.93 70.04 2.06 o 4 4 1 207.41 207.03 2.52 o 5 4 1 19.54 18.42 1.77 o 6 4 1 12.80 12.93 1.76 o 7 4 1 45.50 44.73 1.99 o 8 4 1 25.79 28.47 1.80 o 9 4 1 4.11 3.25 1.63 o -8 5 1 8.28 7.63 1.81 o -7 5 1 4.59 7.81 1.95 o -6 5 1 0.45 1.06 1.95 o -5 5 1 2.69 1.98 2.15 o -4 5 1 100.09 100.05 2.65 o -3 5 1 67.79 58.85 3.62 o 3 5 1 4.46 5.02 2.31 o 4 5 1 0.04 1.12 1.92 o 5 5 1 6.45 5.57 1.98 o 6 5 1 10.24 12.22 1.97 o 7 5 1 30.85 33.44 1.94 o 8 5 1 80.20 81.84 2.81 o -6 6 1 16.11 24.20 2.44 o -5 6 1 0.00 0.40 2.62 o -4 6 1 11.87 14.58 3.78 o 4 6 1 30.52 32.09 2.92 o 5 6 1 0.76 0.34 2.15 o 6 6 1 1.27 1.36 2.21 o -10 0 2 317.56 317.73 3.03 o -8 0 2 29.34 31.69 2.25 o -6 0 2 765.03 750.67 3.63 o -4 0 2 315.85 332.75 4.18 o -2 0 2 784.36 832.73 7.36 o 0 0 2 1072.41 1185.37 9.31 o 2 0 2 36.69 28.24 2.97 o 4 0 2 344.57 395.94 10.42 o 6 0 2 185.99 195.36 3.51 o 8 0 2 195.01 192.82 6.08 o 10 0 2 1.04 1.70 1.72 o -11 1 2 28.27 28.74 1.66 o -10 1 2 1.70 3.12 1.70 o -9 1 2 56.91 56.65 1.66 o -8 1 2 92.74 93.14 1.92 o -7 1 2 42.54 41.55 1.73 o -6 1 2 289.24 290.29 1.91 o -5 1 2 342.77 333.90 2.24 o -4 1 2 265.06 293.14 2.78 o -3 1 2 97.44 147.09 5.52 o -1 1 2 3898.42 4165.35 21.93 o 0 1 2 372.52 389.28 5.48 o 1 1 2 0.45 0.00 2.77 o 2 1 2 235.99 224.96 3.08 o 3 1 2 56.41 63.61 2.10 o 4 1 2 366.19 397.65 3.31 o 5 1 2 85.08 88.82 1.73 o 6 1 2 132.89 128.47 1.94 o 7 1 2 2.84 3.63 1.23 o 8 1 2 3.46 4.93 1.30 o 9 1 2 8.73 8.56 1.17 o 10 1 2 58.70 61.25 2.55 o -11 2 2 5.40 7.25 1.64 o -10 2 2 0.65 1.10 1.49 o -9 2 2 24.88 21.63 1.41 o -8 2 2 4.29 4.18 1.69 o -7 2 2 276.35 279.24 3.95 o -6 2 2 6.71 4.79 1.43 o -5 2 2 30.33 24.41 1.34 o -4 2 2 10.77 15.80 1.70 o -3 2 2 481.18 477.69 5.63 o -2 2 2 440.07 463.03 6.60 o -1 2 2 139.62 165.52 3.32 o 0 2 2 36.82 35.45 2.66 o 1 2 2 65.65 64.57 2.74 o 2 2 2 140.75 146.51 2.69 o 3 2 2 19.48 18.77 2.04 o 4 2 2 26.58 32.14 1.64 o 5 2 2 32.21 27.60 1.44 o 6 2 2 175.07 169.54 2.57 o 7 2 2 2.95 4.17 1.25 o 8 2 2 0.01 0.00 1.18 o 9 2 2 8.29 9.27 1.26 o 10 2 2 14.78 17.07 1.65 o -10 3 2 18.30 18.80 1.80 o -9 3 2 13.43 13.01 1.95 o -8 3 2 128.55 119.16 2.04 o -7 3 2 60.66 58.26 1.87 o -6 3 2 159.17 149.93 2.16 o -5 3 2 1.06 0.93 1.74 o -4 3 2 23.67 23.75 1.89 o -3 3 2 12.66 13.17 1.89 o -2 3 2 0.04 1.20 2.09 o -1 3 2 387.61 413.05 12.40 o 0 3 2 19.99 20.49 2.63 o 1 3 2 436.94 445.19 5.80 o 2 3 2 212.54 231.31 3.71 o 3 3 2 40.57 41.16 2.02 o 4 3 2 494.35 476.82 5.93 o 5 3 2 11.88 14.57 1.55 o 6 3 2 43.91 40.80 1.47 o 7 3 2 0.96 1.94 1.32 o 8 3 2 126.26 139.65 3.03 o 9 3 2 5.45 6.27 1.48 o -10 4 2 0.93 3.15 1.66 o -9 4 2 0.12 0.86 1.73 o -8 4 2 9.85 11.21 1.80 o -7 4 2 0.14 1.13 1.88 o -6 4 2 8.69 10.97 1.86 o -5 4 2 8.12 8.16 1.94 o -4 4 2 112.45 115.48 2.17 o -3 4 2 108.78 101.38 2.34 o -2 4 2 0.02 0.00 2.57 o -1 4 2 46.06 45.65 3.69 o 0 4 2 4.57 6.87 3.29 o 1 4 2 0.02 0.65 2.27 o 2 4 2 75.62 76.88 2.56 o 3 4 2 45.23 43.83 1.91 o 4 4 2 42.45 40.37 1.86 o 5 4 2 1.47 2.98 1.50 o 6 4 2 98.44 96.16 1.96 o 7 4 2 10.61 12.53 1.75 o 8 4 2 13.77 14.85 1.78 o -8 5 2 11.86 11.74 2.02 o -7 5 2 61.48 69.92 2.19 o -6 5 2 35.46 33.69 2.05 o -5 5 2 0.33 0.00 2.13 o -4 5 2 4.68 4.82 2.14 o -3 5 2 270.08 269.62 8.79 o -2 5 2 66.29 64.26 4.25 o -1 5 2 11.56 12.46 5.00 o 1 5 2 4.67 5.06 3.28 o 2 5 2 5.48 6.10 2.21 o 3 5 2 140.51 145.52 3.40 o 4 5 2 23.27 21.76 1.81 o 5 5 2 171.92 167.50 2.49 o 6 5 2 15.03 17.23 1.64 o 7 5 2 84.91 87.30 2.33 o -6 6 2 0.24 0.74 2.27 o -5 6 2 1.30 2.61 3.32 o -4 6 2 7.34 8.61 3.21 o 3 6 2 104.33 99.55 5.81 o 4 6 2 20.69 19.06 2.57 o 5 6 2 2.07 3.40 2.21 o -11 0 3 58.37 55.44 2.48 o -9 0 3 1.09 1.28 2.23 o -7 0 3 365.34 354.40 2.77 o -5 0 3 125.56 123.00 3.98 o -3 0 3 283.20 284.83 4.62 o -1 0 3 471.44 485.69 6.32 o 1 0 3 744.71 719.76 12.52 o 3 0 3 0.00 0.23 2.64 o 5 0 3 32.28 36.26 2.42 o 7 0 3 1.86 0.33 2.64 o 9 0 3 30.13 26.26 2.30 o -11 1 3 25.93 30.51 1.80 o -10 1 3 51.31 50.97 1.69 o -9 1 3 15.73 16.40 1.61 o -8 1 3 16.29 16.59 1.30 o -7 1 3 202.41 188.47 1.77 o -6 1 3 35.47 43.83 1.22 o -5 1 3 4.56 5.79 2.09 o -4 1 3 561.19 548.75 8.93 o -3 1 3 618.49 610.23 5.09 o -2 1 3 3384.36 3594.16 19.24 o -1 1 3 1337.88 1425.37 5.76 o 0 1 3 192.78 188.44 3.82 o 1 1 3 375.80 379.48 3.62 o 2 1 3 1227.39 1308.32 12.64 o 3 1 3 27.63 25.45 2.28 o 4 1 3 47.54 57.05 1.80 o 5 1 3 181.78 181.41 2.36 o 6 1 3 0.01 0.94 1.59 o 7 1 3 450.06 418.14 10.84 o 8 1 3 4.36 3.75 1.11 o 9 1 3 23.13 22.57 1.62 o 10 1 3 3.56 3.20 1.17 o -11 2 3 3.13 3.77 1.61 o -10 2 3 7.33 8.50 1.90 o -9 2 3 5.67 6.15 1.40 o -8 2 3 265.10 262.65 2.15 o -7 2 3 4.58 4.78 1.27 o -6 2 3 2.88 4.03 1.21 o -5 2 3 195.53 176.88 2.09 o -4 2 3 1244.46 1273.79 19.46 o -3 2 3 18.10 14.72 2.33 o -2 2 3 48.74 49.40 2.20 o -1 2 3 174.94 181.79 3.01 o 0 2 3 287.18 300.03 3.77 o 1 2 3 75.04 76.34 2.27 o 2 2 3 6.05 6.48 2.00 o 3 2 3 152.24 162.69 2.34 o 4 2 3 90.49 88.89 1.85 o 5 2 3 15.43 13.98 1.77 o 6 2 3 76.08 74.97 3.27 o 7 2 3 132.10 139.20 2.41 o 8 2 3 2.42 2.04 1.24 o 9 2 3 30.98 34.04 1.98 o 10 2 3 0.99 2.10 1.65 o -11 3 3 14.52 12.58 2.05 o -10 3 3 5.00 5.69 1.48 o -9 3 3 30.86 30.79 1.63 o -8 3 3 2.25 3.06 1.55 o -7 3 3 0.07 0.88 1.51 o -6 3 3 12.78 11.70 1.44 o -5 3 3 135.88 129.94 2.40 o -4 3 3 67.78 66.34 2.06 o -3 3 3 199.66 180.08 2.71 o -2 3 3 50.41 53.14 2.43 o -1 3 3 102.68 87.91 2.56 o 0 3 3 32.36 21.48 2.24 o 1 3 3 446.72 446.13 6.50 o 2 3 3 3.97 6.82 1.84 o 3 3 3 76.15 77.12 1.95 o 4 3 3 101.76 98.06 2.07 o 5 3 3 88.83 92.40 1.72 o 6 3 3 19.97 17.21 1.73 o 7 3 3 82.27 80.99 1.48 o 8 3 3 68.41 63.46 1.88 o 9 3 3 26.17 29.92 1.34 o -10 4 3 3.78 2.94 1.78 o -9 4 3 5.17 6.67 1.94 o -8 4 3 13.12 8.78 1.76 o -7 4 3 0.00 0.00 1.68 o -6 4 3 8.53 8.81 1.67 o -5 4 3 165.71 154.09 2.18 o -4 4 3 0.84 0.61 1.44 o -3 4 3 66.63 66.96 2.42 o -2 4 3 85.58 76.36 2.45 o -1 4 3 37.19 39.36 2.67 o 0 4 3 63.60 63.92 2.70 o 1 4 3 109.45 113.71 2.53 o 2 4 3 3.51 3.70 1.95 o 3 4 3 5.28 4.23 1.74 o 4 4 3 73.49 73.28 1.80 o 5 4 3 181.02 179.96 2.83 o 6 4 3 51.53 54.04 1.70 o 7 4 3 31.50 34.27 1.39 o 8 4 3 0.05 0.00 1.62 o -8 5 3 37.07 45.07 2.12 o -7 5 3 0.31 3.12 1.71 o -6 5 3 1.51 0.62 1.89 o -5 5 3 44.32 45.08 2.18 o -4 5 3 4.24 6.59 2.06 o -3 5 3 8.98 7.88 2.71 o -2 5 3 333.65 307.62 5.45 o -1 5 3 47.02 45.46 3.59 o 0 5 3 0.50 1.75 3.17 o 1 5 3 14.01 12.46 2.95 o 2 5 3 334.44 335.42 7.69 o 3 5 3 1.43 2.37 1.99 o 4 5 3 0.41 0.63 1.85 o 5 5 3 1.48 2.47 1.70 o 6 5 3 0.15 0.32 1.61 o 7 5 3 0.03 0.17 1.55 o -6 6 3 2.37 2.92 2.26 o -5 6 3 4.34 4.41 3.03 o -4 6 3 1.61 3.11 2.92 o -3 6 3 14.05 15.07 3.73 o -2 6 3 0.69 0.48 4.94 o 2 6 3 11.47 12.24 3.16 o 3 6 3 1.85 1.77 2.29 o 4 6 3 16.16 16.86 1.86 o 5 6 3 0.48 0.34 1.91 o -12 0 4 57.26 54.09 2.64 o -10 0 4 86.44 82.36 5.83 o -8 0 4 98.78 98.59 1.87 o -6 0 4 200.37 207.42 2.78 o -4 0 4 440.66 399.94 4.10 o -2 0 4 117.98 110.64 3.34 o 0 0 4 12.37 17.03 2.94 o 2 0 4 925.46 1041.88 30.49 o 4 0 4 26.00 39.40 3.97 o 6 0 4 28.05 27.93 2.71 o 8 0 4 197.82 188.51 8.91 o -11 1 4 4.96 7.82 1.47 o -10 1 4 9.92 11.19 1.72 o -9 1 4 22.34 25.57 1.48 o -8 1 4 106.98 99.31 1.64 o -7 1 4 5.38 4.10 1.18 o -6 1 4 0.88 1.12 1.43 o -5 1 4 317.38 315.16 5.03 o -4 1 4 24.74 23.92 1.86 o -3 1 4 5.25 9.23 1.83 o -2 1 4 5.39 2.83 2.27 o -1 1 4 56.16 50.31 2.73 o 0 1 4 56.97 54.55 2.47 o 1 1 4 497.31 514.04 3.30 o 2 1 4 5.80 7.27 2.02 o 3 1 4 1.91 4.48 1.55 o 4 1 4 95.74 92.11 1.71 o 5 1 4 131.81 127.42 2.92 o 6 1 4 222.11 199.64 4.48 o 7 1 4 24.31 22.66 1.60 o 8 1 4 18.32 14.04 1.38 o 9 1 4 2.62 4.22 1.38 o -11 2 4 28.50 28.82 1.84 o -10 2 4 46.54 47.79 1.69 o -9 2 4 39.89 39.60 1.42 o -8 2 4 13.93 15.38 1.43 o -7 2 4 45.25 39.71 1.37 o -6 2 4 5.12 4.08 1.43 o -5 2 4 118.82 123.53 6.53 o -4 2 4 1598.02 1549.95 24.32 o -3 2 4 1299.90 1399.44 9.39 o -2 2 4 102.18 99.63 2.33 o -1 2 4 126.00 145.77 2.54 o 0 2 4 671.55 718.55 13.61 o 1 2 4 2.71 3.33 1.96 o 2 2 4 434.91 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